EcoDrugPlus


Synonyms	NSC-123414
Molecule Category	Free-form
UNII	KU5R959MO7
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

NSC-123414

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	SQVXWIUVAILQRH-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2
InChI	InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3

InChI Key

SQVXWIUVAILQRH-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2

InChI

InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3

Property Name	Value
Molecular Formula	C16H12O4
Molecular Weight	268.26
AlogP	2.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.76
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H12O4

Molecular Weight

268.26

AlogP

2.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

55.76

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

20.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	-	-	-	13.6

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme

13.6

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Avian myeloblastosis virus	-	-	-	-	13.6

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Avian myeloblastosis virus

13.6

Resources	Reference
ChEMBL	CHEMBL16751
FDA SRS	KU5R959MO7
PDB	15W
PubChem	5320693
SureChEMBL	SCHEMBL534596

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SID93577494

Structure

Physicochemical Descriptors

Pharmacology

Cross References